Information card for entry 7155505

Structure parameters

• Chemical name: dimethyl 2-((4-nitrophenyl)amino)malonate
• Formula: C11 H12 N2 O6
• Calculated formula: C11 H12 N2 O6
• SMILES: O=C(OC)C(Nc1ccc(N(=O)=O)cc1)C(=O)OC
• Title of publication: Iridium catalyzed acceptor/acceptor carbene insertion into N-H bonds in water.
• Authors of publication: Ramakrishna, Kankanala; Sivasankar, Chinnappan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2392 - 2396
• a: 7.8685 ± 0.0004 Å
• b: 15.9375 ± 0.0007 Å
• c: 10.112 ± 0.0004 Å
• α: 90°
• β: 102.539 ± 0.005°
• γ: 90°
• Cell volume: 1237.84 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No